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In this work we employed the multireference ab initio CASPT2/MM approach to systematically study the ground and low-lying excited states of important oxoiron(Ⅳ)-porphyrin cation-radical active species Por*+FeⅣ=O(Cys) in P450cam and CPO,termed Compound Ⅰ (Cpd Ⅰ).